3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

C8H16N4O — CID 102654936

IUPAC3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C8H16N4O/c1-4-6(9)7-10-11-8(13)12(7)5(2)3/h5-6H,4,9H2,1-3H3,(H,11,13)
InChIKeyWWXWCWKIMBWNDQ-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.56
Rot. Bonds3

About 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one

3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (PubChem CID 102654936) has the molecular formula C8H16N4O and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
PubChem CID102654936
Molecular FormulaC8H16N4O
Molecular Weight184.24 g/mol
Exact Mass184.13
IUPAC Name3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one
SMILESCCC(N)c1n[nH]c(=O)n1C(C)C
InChIInChI=1S/C8H16N4O/c1-4-6(9)7-10-11-8(13)12(7)5(2)3/h5-6H,4,9H2,1-3H3,(H,11,13)
InChIKeyWWXWCWKIMBWNDQ-UHFFFAOYSA-N
XLogP0.56
TPSA76.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1-aminoethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553705
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride
CID 121553745
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
1,4-Bis(3-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)butane
CID 86184126
1,2-Bis[5-oxo-3-(n-propyl)-4,5-dihydro-3H-1,2,4-triazol-4-yl]ethane dihydrate
CID 139068145
3-(aminomethyl)-4-cyclopropyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 81488666
3-(1-aminopropyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102654950
3-(1-aminobutyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655003
3-[(1S)-1-aminopropyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655033
3-[(1S)-1,5-diaminopentyl]-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655096
3-(1,5-diaminopentyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 102655211
3-(1-aminoethyl)-4-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-one
CID 116013733

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one (CID 102654936) is 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is CCC(N)c1n[nH]c(=O)n1C(C)C.
What is the InChIKey of 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
The InChIKey is WWXWCWKIMBWNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4O/c1-4-6(9)7-10-11-8(13)12(7)5(2)3/h5-6H,4,9H2,1-3H3,(H,11,13).
What are the key properties of 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one?
3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one has a molecular weight of 184.24 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminopropyl)-4-propan-2-yl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 102654936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).